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Compound Detail

CHEMBL397224

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COC(=O)[C@@H]1C(C(=O)Nc2cc(OC)c(OC)c(OC)c2)=Cc2cc3c(cc2[C@H]1c1cc(OC)c(OC)c(OC)c1)OCO3
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL397224
Phase Preclinical
Structure Type MOL
InChI Key NNMXJNWPEBSCOR-VSGBNLITSA-N
3
Targets
3
Activities
1
Assay Types
0
PK Parameters
4
Publications
0
Known Names

Molecular Properties

607.6
MW (Da)
4.42
ALogP
11
HBA
1
HBD
129.2
PSA (Ų)
0.33
QED
2
Ro5 Violations
10
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C32H33NO11
MW 607.61
Aromatic Rings 3
Heavy Atoms 44
NP-Likeness 0.41

Activity Summary

IC50 3 meas. best 5.77

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
HT-29
CHEMBL384
 IC50 5.77 5.77 1700.0 1
P388
CHEMBL389
 IC50 5.77 5.77 1700.0 1
A549
CHEMBL392
 IC50 5.77 5.77 1700.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
P388 IC50 = 1700.0 nM 5.77 Cytotoxicity against mouse P388 cells after 4 days 17197187
A549 IC50 = 1700.0 nM 5.77 Cytotoxicity against human A549 cells after 4 days 17197187
HT-29 IC50 = 1700.0 nM 5.77 Cytotoxicity against human HT29 cells after 4 days 17197187

Literature References

PubMed DOI Target Context # Activities
17197187 10.1016/j.bmc.2006.12.008 P388 1
17197187 10.1016/j.bmc.2006.12.008 A549 1
17197187 10.1016/j.bmc.2006.12.008 HT-29 1
17197187 10.1016/j.bmc.2006.12.008 NON-PROTEIN TARGET 1

Data from ChEMBL 36 via Core Engine